[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

C30H44FN3O8 — CID 16667608

About [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (PubChem CID 16667608) has the molecular formula C30H44FN3O8 and a molecular weight of 593.69 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• PubChem CID: 16667608
• Molecular Formula: C30H44FN3O8
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.31
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(O)c(NCCF)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H]1OC(N)=O
• InChI: InChI=1S/C30H44FN3O8/c1-16-12-20-25(33-11-10-31)22(35)15-21(27(20)37)34-29(38)17(2)8-7-9-23(40-5)28(42-30(32)39)19(4)14-18(3)26(36)24(13-16)41-6/h7-9,14-16,18,23-24,26,28,33,35-37H,10-13H2,1-6H3,(H2,32,39)(H,34,38)/b9-7-,17-8+,19-14+/t16-,18+,23+,24+,26-,28-/m1/s1
• InChIKey: MBXWUJZFEBHRSU-AEGDUXHHSA-N
• XLogP: 3.94
• TPSA: 172.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (CID 16667608) is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(O)c(NCCF)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H]1OC(N)=O.

What is the InChIKey of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The InChIKey is MBXWUJZFEBHRSU-AEGDUXHHSA-N. The full InChI is InChI=1S/C30H44FN3O8/c1-16-12-20-25(33-11-10-31)22(35)15-21(27(20)37)34-29(38)17(2)8-7-9-23(40-5)28(42-30(32)39)19(4)14-18(3)26(36)24(13-16)41-6/h7-9,14-16,18,23-24,26,28,33,35-37H,10-13H2,1-6H3,(H2,32,39)(H,34,38)/b9-7-,17-8+,19-14+/t16-,18+,23+,24+,26-,28-/m1/s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate has a molecular weight of 593.69 g/mol, XLogP of 3.94, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is sourced from PubChem (CID 16667608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).